(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

C19H23FN4O2 — CID 11581247

IUPAC(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C19H23FN4O2/c20-16-4-3-15-13-23(9-6-14(15)10-16)18(25)5-7-22-12-19(26)24-8-1-2-17(24)11-21/h3-4,10,17,22H,1-2,5-9,12-13H2/t17-/m0/s1
InChIKeyIZKAXKCVSYQXDY-KRWDZBQOSA-N
MW358.42 g/mol
LogP1.20
Rot. Bonds5

About (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile

(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (PubChem CID 11581247) has the molecular formula C19H23FN4O2 and a molecular weight of 358.42 g/mol. Its IUPAC name is (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
PubChem CID11581247
Molecular FormulaC19H23FN4O2
Molecular Weight358.42 g/mol
Exact Mass358.18
IUPAC Name(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile
SMILESN#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1
InChIInChI=1S/C19H23FN4O2/c20-16-4-3-15-13-23(9-6-14(15)10-16)18(25)5-7-22-12-19(26)24-8-1-2-17(24)11-21/h3-4,10,17,22H,1-2,5-9,12-13H2/t17-/m0/s1
InChIKeyIZKAXKCVSYQXDY-KRWDZBQOSA-N
XLogP1.20
TPSA76.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile (CID 11581247) is (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is N#C[C@@H]1CCCN1C(=O)CNCCC(=O)N1CCc2cc(F)ccc2C1.
What is the InChIKey of (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
The InChIKey is IZKAXKCVSYQXDY-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H23FN4O2/c20-16-4-3-15-13-23(9-6-14(15)10-16)18(25)5-7-22-12-19(26)24-8-1-2-17(24)11-21/h3-4,10,17,22H,1-2,5-9,12-13H2/t17-/m0/s1.
What are the key properties of (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile?
(2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile has a molecular weight of 358.42 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-[[3-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]amino]acetyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 11581247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).